ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate

C13H10ClF3N2O2 — CID 3801475

IUPACethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-4-3-5-19(10)11-9(14)6-8(7-18-11)13(15,16)17/h3-7H,2H2,1H3
InChIKeySOVSOKVXELFLFV-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.72
Rot. Bonds3

About ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate

ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate (PubChem CID 3801475) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate
PubChem CID3801475
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Nameethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-4-3-5-19(10)11-9(14)6-8(7-18-11)13(15,16)17/h3-7H,2H2,1H3
InChIKeySOVSOKVXELFLFV-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate (CID 3801475) is ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate?
The InChIKey is SOVSOKVXELFLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-4-3-5-19(10)11-9(14)6-8(7-18-11)13(15,16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate?
ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate has a molecular weight of 318.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylate is sourced from PubChem (CID 3801475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).